Related literature
For related literature, see: Cui et al. (2003
).
Experimental
Data collection
Bruker SMART CCD diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2000 ) Tmin = 0.519, Tmax = 0.662 9748 measured reflections 3771 independent reflections 3209 reflections with I > 2σ(I) Rint = 0.046
|
Cd1—O7 | 2.3009 (19) | Cd1—O8 | 2.335 (2) | Cd1—N1 | 2.361 (3) | Cd1—N4 | 2.399 (3) | Cd1—O4 | 2.407 (2) | Cd1—O2 | 2.512 (2) | Cd1—O1 | 2.640 (3) | | |
D—H⋯A | D—H | H⋯A | D⋯A | D—H⋯A | N3—H3A⋯O5i | 0.86 | 2.29 | 3.105 (4) | 158 | N3—H3B⋯O7 | 0.86 | 2.10 | 2.945 (4) | 167 | N6—H6A⋯N5ii | 0.86 | 2.20 | 3.054 (4) | 170 | N6—H6B⋯O2 | 0.86 | 2.19 | 2.931 (4) | 144 | N6—H6B⋯O3iii | 0.86 | 2.52 | 3.171 (4) | 133 | O7—H7A⋯O9iv | 0.85 | 1.94 | 2.787 (3) | 178 | O7—H7B⋯O9v | 0.85 | 1.87 | 2.724 (3) | 178 | O8—H8A⋯O3vi | 0.85 | 1.97 | 2.820 (3) | 176 | O8—H8B⋯O3iii | 0.85 | 2.09 | 2.936 (3) | 176 | O9—H9A⋯O5iv | 0.85 | 2.44 | 3.255 (3) | 162 | O9—H9A⋯O7iv | 0.85 | 2.28 | 2.787 (3) | 119 | O9—H9B⋯O6vii | 0.85 | 1.99 | 2.809 (4) | 161 | Symmetry codes: (i) -x, -y, -z; (ii) -x+1, -y, -z+1; (iii) ; (iv) -x, -y+1, -z+1; (v) ; (vi) x, y+1, z; (vii) . | |
Data collection: SMART (Bruker, 2000
); cell refinement: SAINT (Bruker, 2000
); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008
); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008
); molecular graphics: SHELXTL (Sheldrick, 2008
); software used to prepare material for publication: SHELXTL.
Supporting information
A solution of 0.5 mmol C d(NO3)2.4H2O in 10 ml 95% ethanol was added to a solution of 1.0 mmol 2-aminopyrimidine in 10 ml e thanol at room temperature. The mixture was refluxed for 2 h with stirring, then the resulting precipitate was filtered, washed, and dried in vacuo over P4O10 for 48 h. Colourless blocks of (I) were recrystallized from methanol at room temperature.
The H atoms were placed geometrically (C—H = 0.93–0.96 Å, O—H = 0.82 Å, N—H = 0.86 Å) and refined as riding with Uiso(H) = 1.2Ueq(carrier) or 1.5Ueq(methyl C). Some short H···H contacts arise from this geometrical placement scheme and the positions of the water H atoms should be regarded as less certain.
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).
Bis(2-aminopyrimidine-
κN1)diaquadinitrato-
κO;
κ2O,
O'-cadmium(II) monohydrate
top Crystal data top [Cd(NO3)2(C4H5N3)2(H2O)2]·H2O | F(000) = 960 |
Mr = 480.69 | Dx = 1.842 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 6206 reflections |
a = 13.451 (2) Å | θ = 2.6–28.2° |
b = 7.8692 (14) Å | µ = 1.32 mm−1 |
c = 16.699 (3) Å | T = 298 K |
β = 101.330 (2)° | Block, colourless |
V = 1733.2 (5) Å3 | 0.57 × 0.47 × 0.34 mm |
Z = 4 | |
Data collection top Bruker SMART CCD diffractometer | 3771 independent reflections |
Radiation source: fine-focus sealed tube | 3209 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.046 |
ω scans | θmax = 27.0°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | h = −16→17 |
Tmin = 0.519, Tmax = 0.662 | k = −10→9 |
9748 measured reflections | l = −21→17 |
Refinement top Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.030 | H-atom parameters constrained |
wR(F2) = 0.079 | w = 1/[σ2(Fo2) + (0.0376P)2 + 0.7065P] where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.001 |
3771 reflections | Δρmax = 0.83 e Å−3 |
236 parameters | Δρmin = −0.99 e Å−3 |
0 restraints | Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
Primary atom site location: structure-invariant direct methods | Extinction coefficient: 0.0486 (12) |
Crystal data top [Cd(NO3)2(C4H5N3)2(H2O)2]·H2O | V = 1733.2 (5) Å3 |
Mr = 480.69 | Z = 4 |
Monoclinic, P21/c | Mo Kα radiation |
a = 13.451 (2) Å | µ = 1.32 mm−1 |
b = 7.8692 (14) Å | T = 298 K |
c = 16.699 (3) Å | 0.57 × 0.47 × 0.34 mm |
β = 101.330 (2)° | |
Data collection top Bruker SMART CCD diffractometer | 3771 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2000) | 3209 reflections with I > 2σ(I) |
Tmin = 0.519, Tmax = 0.662 | Rint = 0.046 |
9748 measured reflections | |
Refinement top R[F2 > 2σ(F2)] = 0.030 | 0 restraints |
wR(F2) = 0.079 | H-atom parameters constrained |
S = 1.04 | Δρmax = 0.83 e Å−3 |
3771 reflections | Δρmin = −0.99 e Å−3 |
236 parameters | |
Special details top Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes. |
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 0.247663 (13) | 0.03671 (3) | 0.205049 (12) | 0.02590 (11) | |
N1 | 0.26466 (19) | −0.0114 (4) | 0.06883 (17) | 0.0349 (6) | |
N2 | 0.2023 (2) | −0.0805 (4) | −0.07156 (17) | 0.0471 (7) | |
N3 | 0.10954 (19) | −0.1429 (4) | 0.02583 (17) | 0.0441 (7) | |
H3A | 0.0637 | −0.1851 | −0.0122 | 0.053* | |
H3B | 0.1010 | −0.1433 | 0.0755 | 0.053* | |
N4 | 0.26970 (18) | 0.0332 (3) | 0.35116 (16) | 0.0326 (6) | |
N5 | 0.3562 (2) | 0.0073 (4) | 0.49009 (17) | 0.0452 (7) | |
N6 | 0.4438 (2) | −0.0069 (5) | 0.38605 (19) | 0.0649 (11) | |
H6A | 0.4983 | −0.0206 | 0.4223 | 0.078* | |
H6B | 0.4468 | −0.0050 | 0.3351 | 0.078* | |
N7 | 0.36446 (17) | −0.2853 (3) | 0.22553 (16) | 0.0343 (6) | |
N8 | 0.10409 (17) | 0.3297 (3) | 0.14881 (17) | 0.0349 (6) | |
O1 | 0.27101 (15) | −0.2961 (4) | 0.21618 (17) | 0.0569 (7) | |
O2 | 0.40409 (16) | −0.1442 (3) | 0.21968 (15) | 0.0416 (5) | |
O3 | 0.41920 (17) | −0.4123 (3) | 0.2418 (2) | 0.0610 (8) | |
O4 | 0.16425 (16) | 0.3041 (3) | 0.21572 (16) | 0.0496 (6) | |
O5 | 0.0921 (2) | 0.2158 (3) | 0.09573 (16) | 0.0580 (7) | |
O6 | 0.0575 (2) | 0.4627 (3) | 0.13678 (18) | 0.0554 (7) | |
O7 | 0.09014 (14) | −0.0842 (3) | 0.19628 (13) | 0.0323 (5) | |
H7A | 0.0430 | −0.0155 | 0.2014 | 0.039* | |
H7B | 0.0838 | −0.1732 | 0.2236 | 0.039* | |
O8 | 0.37736 (15) | 0.2381 (3) | 0.21821 (16) | 0.0471 (6) | |
H8A | 0.3866 | 0.3445 | 0.2246 | 0.056* | |
H8B | 0.4348 | 0.1893 | 0.2293 | 0.056* | |
O9 | 0.06716 (14) | 0.8659 (3) | 0.78566 (13) | 0.0373 (5) | |
H9A | 0.0160 | 0.8574 | 0.8083 | 0.045* | |
H9B | 0.0501 | 0.9217 | 0.7415 | 0.045* | |
C1 | 0.1937 (2) | −0.0771 (4) | 0.00777 (19) | 0.0346 (7) | |
C2 | 0.2866 (3) | −0.0177 (5) | −0.0896 (2) | 0.0549 (10) | |
H2 | 0.2937 | −0.0173 | −0.1439 | 0.066* | |
C3 | 0.3639 (3) | 0.0467 (5) | −0.0314 (3) | 0.0543 (10) | |
H3 | 0.4234 | 0.0880 | −0.0448 | 0.065* | |
C4 | 0.3488 (2) | 0.0470 (5) | 0.0473 (2) | 0.0473 (9) | |
H4 | 0.3999 | 0.0902 | 0.0880 | 0.057* | |
C5 | 0.3540 (2) | 0.0118 (4) | 0.40915 (19) | 0.0347 (7) | |
C6 | 0.2691 (3) | 0.0261 (5) | 0.5134 (2) | 0.0506 (9) | |
H6 | 0.2684 | 0.0218 | 0.5690 | 0.061* | |
C7 | 0.1779 (2) | 0.0521 (5) | 0.4590 (2) | 0.0476 (9) | |
H7 | 0.1172 | 0.0670 | 0.4768 | 0.057* | |
C8 | 0.1826 (2) | 0.0548 (4) | 0.3780 (2) | 0.0390 (8) | |
H8 | 0.1231 | 0.0721 | 0.3399 | 0.047* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.02132 (13) | 0.02807 (15) | 0.02691 (14) | 0.00027 (7) | 0.00130 (8) | −0.00120 (8) |
N1 | 0.0284 (12) | 0.0439 (15) | 0.0309 (14) | −0.0010 (11) | 0.0027 (10) | −0.0027 (12) |
N2 | 0.0498 (16) | 0.0603 (19) | 0.0316 (15) | −0.0003 (14) | 0.0091 (12) | −0.0078 (15) |
N3 | 0.0411 (14) | 0.0565 (19) | 0.0344 (14) | −0.0135 (13) | 0.0068 (11) | −0.0118 (14) |
N4 | 0.0259 (11) | 0.0400 (15) | 0.0300 (13) | 0.0013 (10) | 0.0007 (10) | −0.0027 (11) |
N5 | 0.0373 (14) | 0.068 (2) | 0.0273 (14) | 0.0051 (13) | −0.0008 (11) | −0.0018 (14) |
N6 | 0.0285 (14) | 0.135 (3) | 0.0289 (15) | 0.0179 (16) | −0.0006 (12) | 0.0009 (18) |
N7 | 0.0295 (12) | 0.0305 (14) | 0.0426 (15) | 0.0048 (10) | 0.0067 (10) | −0.0004 (12) |
N8 | 0.0287 (11) | 0.0337 (14) | 0.0438 (15) | 0.0006 (11) | 0.0109 (11) | 0.0013 (12) |
O1 | 0.0241 (10) | 0.0641 (18) | 0.083 (2) | 0.0028 (11) | 0.0109 (11) | 0.0149 (15) |
O2 | 0.0442 (11) | 0.0270 (12) | 0.0487 (14) | −0.0064 (9) | −0.0025 (10) | 0.0000 (10) |
O3 | 0.0417 (13) | 0.0315 (13) | 0.112 (3) | 0.0132 (11) | 0.0204 (14) | 0.0121 (15) |
O4 | 0.0369 (11) | 0.0470 (14) | 0.0571 (15) | 0.0023 (10) | −0.0096 (10) | 0.0069 (12) |
O5 | 0.0936 (19) | 0.0413 (14) | 0.0451 (15) | −0.0025 (13) | 0.0288 (14) | −0.0077 (12) |
O6 | 0.0562 (15) | 0.0451 (15) | 0.0617 (18) | 0.0282 (12) | 0.0039 (13) | 0.0021 (13) |
O7 | 0.0255 (9) | 0.0335 (11) | 0.0384 (11) | 0.0016 (8) | 0.0069 (8) | 0.0045 (10) |
O8 | 0.0296 (10) | 0.0326 (12) | 0.0763 (18) | −0.0078 (9) | 0.0038 (10) | −0.0030 (12) |
O9 | 0.0358 (10) | 0.0433 (13) | 0.0343 (11) | 0.0034 (9) | 0.0103 (9) | 0.0027 (10) |
C1 | 0.0370 (15) | 0.0350 (17) | 0.0305 (15) | 0.0058 (12) | 0.0033 (12) | −0.0055 (13) |
C2 | 0.059 (2) | 0.073 (3) | 0.0362 (19) | 0.0019 (19) | 0.0197 (17) | −0.0019 (19) |
C3 | 0.0426 (19) | 0.076 (3) | 0.048 (2) | −0.0033 (17) | 0.0194 (16) | −0.001 (2) |
C4 | 0.0312 (16) | 0.066 (3) | 0.044 (2) | −0.0030 (15) | 0.0043 (14) | −0.0048 (18) |
C5 | 0.0278 (14) | 0.0475 (18) | 0.0265 (15) | 0.0022 (13) | −0.0005 (12) | −0.0014 (14) |
C6 | 0.050 (2) | 0.076 (3) | 0.0254 (16) | −0.0004 (18) | 0.0075 (15) | −0.0066 (17) |
C7 | 0.0344 (16) | 0.072 (3) | 0.0373 (18) | −0.0029 (15) | 0.0101 (14) | −0.0116 (18) |
C8 | 0.0235 (14) | 0.055 (2) | 0.0368 (17) | 0.0013 (13) | 0.0023 (12) | −0.0070 (15) |
Geometric parameters (Å, º) top Cd1—O7 | 2.3009 (19) | N7—O3 | 1.239 (3) |
Cd1—O8 | 2.335 (2) | N7—O2 | 1.244 (3) |
Cd1—N1 | 2.361 (3) | N8—O6 | 1.216 (3) |
Cd1—N4 | 2.399 (3) | N8—O5 | 1.249 (3) |
Cd1—O4 | 2.407 (2) | N8—O4 | 1.260 (3) |
Cd1—O2 | 2.512 (2) | O7—H7A | 0.8500 |
Cd1—O1 | 2.640 (3) | O7—H7B | 0.8500 |
N1—C4 | 1.335 (4) | O8—H8A | 0.8500 |
N1—C1 | 1.355 (4) | O8—H8B | 0.8501 |
N2—C2 | 1.324 (5) | O9—H9A | 0.8500 |
N2—C1 | 1.353 (4) | O9—H9B | 0.8500 |
N3—C1 | 1.332 (4) | C2—C3 | 1.373 (6) |
N3—H3A | 0.8600 | C2—H2 | 0.9300 |
N3—H3B | 0.8600 | C3—C4 | 1.370 (5) |
N4—C8 | 1.345 (4) | C3—H3 | 0.9300 |
N4—C5 | 1.349 (4) | C4—H4 | 0.9300 |
N5—C6 | 1.315 (4) | C6—C7 | 1.390 (5) |
N5—C5 | 1.346 (4) | C6—H6 | 0.9300 |
N6—C5 | 1.347 (4) | C7—C8 | 1.366 (5) |
N6—H6A | 0.8600 | C7—H7 | 0.9300 |
N6—H6B | 0.8600 | C8—H8 | 0.9300 |
N7—O1 | 1.239 (3) | | |
| | | |
O7—Cd1—O8 | 161.47 (8) | O6—N8—O5 | 120.7 (3) |
O7—Cd1—N1 | 97.74 (8) | O6—N8—O4 | 120.3 (3) |
O8—Cd1—N1 | 89.28 (9) | O5—N8—O4 | 119.0 (3) |
O7—Cd1—N4 | 89.33 (8) | N7—O1—Cd1 | 92.53 (19) |
O8—Cd1—N4 | 88.35 (9) | N7—O2—Cd1 | 98.61 (16) |
N1—Cd1—N4 | 164.13 (9) | N8—O4—Cd1 | 107.6 (2) |
O7—Cd1—O4 | 85.94 (8) | Cd1—O7—H7A | 115.3 |
O8—Cd1—O4 | 75.54 (8) | Cd1—O7—H7B | 119.7 |
N1—Cd1—O4 | 110.25 (9) | H7A—O7—H7B | 108.3 |
N4—Cd1—O4 | 84.32 (9) | Cd1—O8—H8A | 140.2 |
O7—Cd1—O2 | 121.01 (7) | Cd1—O8—H8B | 110.1 |
O8—Cd1—O2 | 77.26 (8) | H8A—O8—H8B | 108.3 |
N1—Cd1—O2 | 76.42 (8) | H9A—O9—H9B | 108.8 |
N4—Cd1—O2 | 87.76 (8) | N3—C1—N2 | 117.0 (3) |
O4—Cd1—O2 | 151.84 (7) | N3—C1—N1 | 118.8 (3) |
O7—Cd1—O1 | 71.92 (7) | N2—C1—N1 | 124.2 (3) |
O8—Cd1—O1 | 126.19 (7) | N2—C2—C3 | 122.7 (4) |
N1—Cd1—O1 | 82.89 (9) | N2—C2—H2 | 118.6 |
N4—Cd1—O1 | 85.87 (9) | C3—C2—H2 | 118.6 |
O4—Cd1—O1 | 155.85 (7) | C4—C3—C2 | 116.4 (3) |
O2—Cd1—O1 | 49.10 (6) | C4—C3—H3 | 121.8 |
C4—N1—C1 | 116.0 (3) | C2—C3—H3 | 121.8 |
C4—N1—Cd1 | 116.9 (2) | N1—C4—C3 | 123.4 (3) |
C1—N1—Cd1 | 126.8 (2) | N1—C4—H4 | 118.3 |
C2—N2—C1 | 117.2 (3) | C3—C4—H4 | 118.3 |
C1—N3—H3A | 120.0 | N5—C5—N6 | 116.1 (3) |
C1—N3—H3B | 120.0 | N5—C5—N4 | 125.0 (3) |
H3A—N3—H3B | 120.0 | N6—C5—N4 | 118.9 (3) |
C8—N4—C5 | 116.1 (3) | N5—C6—C7 | 123.1 (3) |
C8—N4—Cd1 | 113.3 (2) | N5—C6—H6 | 118.4 |
C5—N4—Cd1 | 130.5 (2) | C7—C6—H6 | 118.4 |
C6—N5—C5 | 116.7 (3) | C8—C7—C6 | 116.3 (3) |
C5—N6—H6A | 120.0 | C8—C7—H7 | 121.9 |
C5—N6—H6B | 120.0 | C6—C7—H7 | 121.9 |
H6A—N6—H6B | 120.0 | N4—C8—C7 | 122.8 (3) |
O1—N7—O3 | 121.1 (3) | N4—C8—H8 | 118.6 |
O1—N7—O2 | 119.4 (3) | C7—C8—H8 | 118.6 |
O3—N7—O2 | 119.5 (2) | | |
| | | |
O7—Cd1—N1—C4 | 178.2 (2) | O8—Cd1—O2—N7 | 172.1 (2) |
O8—Cd1—N1—C4 | 15.4 (3) | N1—Cd1—O2—N7 | −95.49 (19) |
N4—Cd1—N1—C4 | −66.0 (5) | N4—Cd1—O2—N7 | 83.32 (19) |
O4—Cd1—N1—C4 | 89.7 (3) | O4—Cd1—O2—N7 | 156.87 (19) |
O2—Cd1—N1—C4 | −61.7 (2) | O1—Cd1—O2—N7 | −3.15 (17) |
O1—Cd1—N1—C4 | −111.3 (2) | O6—N8—O4—Cd1 | −175.1 (2) |
O7—Cd1—N1—C1 | 5.2 (3) | O5—N8—O4—Cd1 | 5.9 (3) |
O8—Cd1—N1—C1 | −157.6 (3) | O7—Cd1—O4—N8 | −65.67 (19) |
N4—Cd1—N1—C1 | 121.0 (3) | O8—Cd1—O4—N8 | 114.8 (2) |
O4—Cd1—N1—C1 | −83.3 (3) | N1—Cd1—O4—N8 | 31.1 (2) |
O2—Cd1—N1—C1 | 125.4 (3) | N4—Cd1—O4—N8 | −155.4 (2) |
O1—Cd1—N1—C1 | 75.8 (3) | O2—Cd1—O4—N8 | 130.22 (19) |
O7—Cd1—N4—C8 | −32.6 (2) | O1—Cd1—O4—N8 | −88.9 (3) |
O8—Cd1—N4—C8 | 129.0 (2) | C2—N2—C1—N3 | −178.9 (3) |
N1—Cd1—N4—C8 | −149.4 (3) | C2—N2—C1—N1 | 1.2 (5) |
O4—Cd1—N4—C8 | 53.4 (2) | C4—N1—C1—N3 | 177.6 (3) |
O2—Cd1—N4—C8 | −153.7 (2) | Cd1—N1—C1—N3 | −9.4 (4) |
O1—Cd1—N4—C8 | −104.5 (2) | C4—N1—C1—N2 | −2.4 (5) |
O7—Cd1—N4—C5 | 146.7 (3) | Cd1—N1—C1—N2 | 170.6 (2) |
O8—Cd1—N4—C5 | −51.7 (3) | C1—N2—C2—C3 | 0.9 (6) |
N1—Cd1—N4—C5 | 29.8 (5) | N2—C2—C3—C4 | −1.5 (6) |
O4—Cd1—N4—C5 | −127.3 (3) | C1—N1—C4—C3 | 1.7 (5) |
O2—Cd1—N4—C5 | 25.6 (3) | Cd1—N1—C4—C3 | −172.0 (3) |
O1—Cd1—N4—C5 | 74.7 (3) | C2—C3—C4—N1 | 0.1 (6) |
O3—N7—O1—Cd1 | 173.5 (3) | C6—N5—C5—N6 | 179.7 (4) |
O2—N7—O1—Cd1 | −5.5 (3) | C6—N5—C5—N4 | −0.3 (5) |
O7—Cd1—O1—N7 | −178.1 (2) | C8—N4—C5—N5 | 1.3 (5) |
O8—Cd1—O1—N7 | −2.6 (2) | Cd1—N4—C5—N5 | −177.9 (2) |
N1—Cd1—O1—N7 | 81.30 (19) | C8—N4—C5—N6 | −178.6 (3) |
N4—Cd1—O1—N7 | −87.48 (19) | Cd1—N4—C5—N6 | 2.1 (5) |
O4—Cd1—O1—N7 | −153.7 (2) | C5—N5—C6—C7 | −1.0 (6) |
O2—Cd1—O1—N7 | 3.13 (17) | N5—C6—C7—C8 | 1.0 (6) |
O1—N7—O2—Cd1 | 5.8 (3) | C5—N4—C8—C7 | −1.2 (5) |
O3—N7—O2—Cd1 | −173.2 (3) | Cd1—N4—C8—C7 | 178.1 (3) |
O7—Cd1—O2—N7 | −4.5 (2) | C6—C7—C8—N4 | 0.1 (6) |
Hydrogen-bond geometry (Å, º) top D—H···A | D—H | H···A | D···A | D—H···A |
N3—H3A···O5i | 0.86 | 2.29 | 3.105 (4) | 158 |
N3—H3B···O7 | 0.86 | 2.10 | 2.945 (4) | 167 |
N6—H6A···N5ii | 0.86 | 2.20 | 3.054 (4) | 170 |
N6—H6B···O2 | 0.86 | 2.19 | 2.931 (4) | 144 |
N6—H6B···O3iii | 0.86 | 2.52 | 3.171 (4) | 133 |
O7—H7A···O9iv | 0.85 | 1.94 | 2.787 (3) | 178 |
O7—H7B···O9v | 0.85 | 1.87 | 2.724 (3) | 178 |
O8—H8A···O3vi | 0.85 | 1.97 | 2.820 (3) | 176 |
O8—H8B···O3iii | 0.85 | 2.09 | 2.936 (3) | 176 |
O9—H9A···O5iv | 0.85 | 2.44 | 3.255 (3) | 162 |
O9—H9A···O7iv | 0.85 | 2.28 | 2.787 (3) | 119 |
O9—H9B···O6vii | 0.85 | 1.99 | 2.809 (4) | 161 |
Symmetry codes: (i) −x, −y, −z; (ii) −x+1, −y, −z+1; (iii) −x+1, y+1/2, −z+1/2; (iv) −x, −y+1, −z+1; (v) x, −y+1/2, z−1/2; (vi) x, y+1, z; (vii) x, −y+3/2, z+1/2. |
Experimental details
Crystal data |
Chemical formula | [Cd(NO3)2(C4H5N3)2(H2O)2]·H2O |
Mr | 480.69 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 298 |
a, b, c (Å) | 13.451 (2), 7.8692 (14), 16.699 (3) |
β (°) | 101.330 (2) |
V (Å3) | 1733.2 (5) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 1.32 |
Crystal size (mm) | 0.57 × 0.47 × 0.34 |
|
Data collection |
Diffractometer | Bruker SMART CCD diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2000) |
Tmin, Tmax | 0.519, 0.662 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 9748, 3771, 3209 |
Rint | 0.046 |
(sin θ/λ)max (Å−1) | 0.639 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.030, 0.079, 1.04 |
No. of reflections | 3771 |
No. of parameters | 236 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.83, −0.99 |
Selected bond lengths (Å) topCd1—O7 | 2.3009 (19) | Cd1—O4 | 2.407 (2) |
Cd1—O8 | 2.335 (2) | Cd1—O2 | 2.512 (2) |
Cd1—N1 | 2.361 (3) | Cd1—O1 | 2.640 (3) |
Cd1—N4 | 2.399 (3) | | |
Hydrogen-bond geometry (Å, º) top D—H···A | D—H | H···A | D···A | D—H···A |
N3—H3A···O5i | 0.86 | 2.29 | 3.105 (4) | 158 |
N3—H3B···O7 | 0.86 | 2.10 | 2.945 (4) | 167 |
N6—H6A···N5ii | 0.86 | 2.20 | 3.054 (4) | 170 |
N6—H6B···O2 | 0.86 | 2.19 | 2.931 (4) | 144 |
N6—H6B···O3iii | 0.86 | 2.52 | 3.171 (4) | 133 |
O7—H7A···O9iv | 0.85 | 1.94 | 2.787 (3) | 178 |
O7—H7B···O9v | 0.85 | 1.87 | 2.724 (3) | 178 |
O8—H8A···O3vi | 0.85 | 1.97 | 2.820 (3) | 176 |
O8—H8B···O3iii | 0.85 | 2.09 | 2.936 (3) | 176 |
O9—H9A···O5iv | 0.85 | 2.44 | 3.255 (3) | 162 |
O9—H9A···O7iv | 0.85 | 2.28 | 2.787 (3) | 119 |
O9—H9B···O6vii | 0.85 | 1.99 | 2.809 (4) | 161 |
Symmetry codes: (i) −x, −y, −z; (ii) −x+1, −y, −z+1; (iii) −x+1, y+1/2, −z+1/2; (iv) −x, −y+1, −z+1; (v) x, −y+1/2, z−1/2; (vi) x, y+1, z; (vii) x, −y+3/2, z+1/2. |
Acknowledgements
The authors thank the National Natural Science Foundation of China (20671073), the National Natural Science Foundation of Shandong, the Science and Technology Foundation of Weifang and Weifang University for research grants.
References
Bruker (2000). SMART, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Cui, Y., Ngo, L. H., White, P. S. & Lin, W. B. (2003). Inorg. Chem. 42, 652–660. Web of Science CSD CrossRef PubMed CAS Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
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As part of the ongoing studies (Cui et al., 2003) of the coordination chemistry of Cd(II) ion, we now report the synthesis and structure of the title compound, (I), (Fig. 1).
The Cd atom in (I) is seven-coordinate with two N-donor 2-aminopyrimidine molecules, two water molecules and one bidentate NO3- and one monodentate NO3- ions (Table 1). The coordination polyhedron around Cd is a distorted pengonal bipyramidal with the N atoms in the axial positions [N1—Cd1—N4 = 164.13 (9)°]. The dihedral angle between the aromatic ring planes is 33.76 (17)°.
A network of N—H···O, N—H···N and O—H···O hydrogen bonds (Table 2) helps to establish the structure of (I).